[4-[5-[[(4R,10aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,7,9,10,10a-octahydropyrazino[1,2-d][1,4]diazepin-8-yl]methyl]pyrimidin-2-yl]piperazin-1-yl]-methylborinic acid

C29H38BN9O — CID 167337676

About [4-[5-[[(4R,10aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,7,9,10,10a-octahydropyrazino[1,2-d][1,4]diazepin-8-yl]methyl]pyrimidin-2-yl]piperazin-1-yl]-methylborinic acid

[4-[5-[[(4R,10aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,7,9,10,10a-octahydropyrazino[1,2-d][1,4]diazepin-8-yl]methyl]pyrimidin-2-yl]piperazin-1-yl]-methylborinic acid (PubChem CID 167337676) has the molecular formula C29H38BN9O and a molecular weight of 539.50 g/mol. Its IUPAC name is [4-[5-[[(4R,10aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,7,9,10,10a-octahydropyrazino[1,2-d][1,4]diazepin-8-yl]methyl]pyrimidin-2-yl]piperazin-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [4-[5-[[(4R,10aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,7,9,10,10a-octahydropyrazino[1,2-d][1,4]diazepin-8-yl]methyl]pyrimidin-2-yl]piperazin-1-yl]-methylborinic acid
• PubChem CID: 167337676
• Molecular Formula: C29H38BN9O
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.33
• IUPAC Name: [4-[5-[[(4R,10aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,7,9,10,10a-octahydropyrazino[1,2-d][1,4]diazepin-8-yl]methyl]pyrimidin-2-yl]piperazin-1-yl]-methylborinic acid
• SMILES: CB(O)N1CCN(c2ncc(CN3CC[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)N4CC3)cn2)CC1
• InChI: InChI=1S/C29H38BN9O/c1-22-19-37(27-6-5-24(16-31)28-26(27)4-3-8-32-28)21-25-7-9-35(10-15-39(22)25)20-23-17-33-29(34-18-23)36-11-13-38(14-12-36)30(2)40/h3-6,8,17-18,22,25,40H,7,9-15,19-21H2,1-2H3/t22-,25+/m1/s1
• InChIKey: PDBFSCXOCVQAJR-RDGATRHJSA-N
• XLogP: 1.91
• TPSA: 98.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[(4R,10aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,7,9,10,10a-octahydropyrazino[1,2-d][1,4]diazepin-8-yl]methyl]pyrimidin-2-yl]piperazin-1-yl]-methylborinic acid?

The IUPAC name of [4-[5-[[(4R,10aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,7,9,10,10a-octahydropyrazino[1,2-d][1,4]diazepin-8-yl]methyl]pyrimidin-2-yl]piperazin-1-yl]-methylborinic acid (CID 167337676) is [4-[5-[[(4R,10aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,7,9,10,10a-octahydropyrazino[1,2-d][1,4]diazepin-8-yl]methyl]pyrimidin-2-yl]piperazin-1-yl]-methylborinic acid.

What is the SMILES notation for [4-[5-[[(4R,10aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,7,9,10,10a-octahydropyrazino[1,2-d][1,4]diazepin-8-yl]methyl]pyrimidin-2-yl]piperazin-1-yl]-methylborinic acid?

The canonical SMILES for [4-[5-[[(4R,10aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,7,9,10,10a-octahydropyrazino[1,2-d][1,4]diazepin-8-yl]methyl]pyrimidin-2-yl]piperazin-1-yl]-methylborinic acid is CB(O)N1CCN(c2ncc(CN3CC[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)N4CC3)cn2)CC1.

What is the InChIKey of [4-[5-[[(4R,10aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,7,9,10,10a-octahydropyrazino[1,2-d][1,4]diazepin-8-yl]methyl]pyrimidin-2-yl]piperazin-1-yl]-methylborinic acid?

The InChIKey is PDBFSCXOCVQAJR-RDGATRHJSA-N. The full InChI is InChI=1S/C29H38BN9O/c1-22-19-37(27-6-5-24(16-31)28-26(27)4-3-8-32-28)21-25-7-9-35(10-15-39(22)25)20-23-17-33-29(34-18-23)36-11-13-38(14-12-36)30(2)40/h3-6,8,17-18,22,25,40H,7,9-15,19-21H2,1-2H3/t22-,25+/m1/s1.

What are the key properties of [4-[5-[[(4R,10aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,7,9,10,10a-octahydropyrazino[1,2-d][1,4]diazepin-8-yl]methyl]pyrimidin-2-yl]piperazin-1-yl]-methylborinic acid?

[4-[5-[[(4R,10aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,7,9,10,10a-octahydropyrazino[1,2-d][1,4]diazepin-8-yl]methyl]pyrimidin-2-yl]piperazin-1-yl]-methylborinic acid has a molecular weight of 539.50 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[[(4R,10aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,7,9,10,10a-octahydropyrazino[1,2-d][1,4]diazepin-8-yl]methyl]pyrimidin-2-yl]piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 167337676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).